class holds the information about the differnt clusters in k-means tiling. More...

Public Member Functions
	KCluster (const Vector3 &pos=Vector3(0, 0, 0))
	Constructor takes an Eigen::Vector3d which designates the center of the cluster.

KCluster &	operator= (const KCluster &rhs)

void	add_atom (const sc::Atom &atom, std::size_t index)
	Adds an atom to the cluster. Must know its index as well.

void	add_atom (const Atom &atom)
	Adds an atom to the cluster. Must know its index as well.

double	distance (const Atom &atom)
	Finds distance to any atom to the center of the cluster.

const Vector3 &	center () const
	Returns the position vector of the center of the cluster.

Vector3	centroid ()
	Returns the centorid of the cluster.

void	sort_atoms ()
	Sort the atoms so they are ordered by molecule index.

void	guess_center ()
	Move the center to the centroid of the cluster and forget members.

std::size_t	natoms ()
	Return the index. More...

const std::vector< Atom > &	atoms () const

Detailed Description

class holds the information about the differnt clusters in k-means tiling.

Member Function Documentation

std::size_t mpqc::TA::KCluster::natoms ( )

inline

Return the index.

Returns the number of atoms in cluster.

Referenced by centroid().

The documentation for this class was generated from the following file: